ChemSpider 2D Image | (3S,3ar,4S,6S,6ar,7S,8S,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl 12-[(tert-butoxycarbonyl)amino]dodecanoate | C47H75NO14

(3S,3ar,4S,6S,6ar,7S,8S,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl 12-[(tert-butoxycarbonyl)amino]dodecanoate

  • Molecular FormulaC47H75NO14
  • Average mass878.097 Da
  • Monoisotopic mass877.518738 Da
  • ChemSpider ID5022669

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3S,3ar,4S,6S,6ar,7S,8S,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl 12-[(tert-butoxycarbonyl)amino]dodecanoate
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]oxy}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl 12-({[(2-methyl-2 -propanyl)oxy]carbonyl}amino)dodecanoate [ACD/IUPAC Name]
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]oxy}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl-12-({[(2-methyl-2 -propanyl)oxy]carbonyl}amino)dodecanoat [German] [ACD/IUPAC Name]
12-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)dodécanoate de (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acétoxy-3,3a-dihydroxy-3,6,9-triméthyl-8-{[(2Z)-2-méthyl-2-butenoyl]oxy}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6, 6a,7,8,9b-décahydroazuléno[4,5-b]furan-4-yle [French] [ACD/IUPAC Name]
Dodecanoic acid, 12-[[(1,1-dimethylethoxy)carbonyl]amino]-, (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2-buten-1 -yl]oxy]-2-oxo-7-[(1-oxooctyl)oxy]azuleno[4,5-b]furan-4-yl ester [ACD/Index Name]
AD4

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 849.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.4±6.0 kJ/mol
Flash Point: 467.7±34.3 °C
Index of Refraction: 1.532
Molar Refractivity: 230.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: 11.06
ACD/LogD (pH 5.5): 10.28
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 9341416.00
ACD/LogD (pH 7.4): 10.28
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 9334199.00
Polar Surface Area: 210 Å2
Polarizability: 91.4±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 743.9±5.0 cm3

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